| General Information | |
|---|---|
| ZINC ID | ZINC000096938617 |
| Molecular Weight (Da) | 277 |
| SMILES | CCCCC/C=CCC/C=C/C=C/C(=O)NCC(C)C |
| Molecular Formula | C18N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.671 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 20 |
| LogP | 5.232 |
| Activity (Ki) in nM | 549.541 |
| Polar Surface Area (PSA) | 29.1 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.05349886 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.27 |
| Xlogp3 | 5.63 |
| Wlogp | 4.79 |
| Mlogp | 3.97 |
| Silicos-it log p | 5.25 |
| Consensus log p | 4.78 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0134 |
| Esol solubility (mol/l) | 0.0000484 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000275 |
| Ali solubility (mol/l) | 0.00000099 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.19 |
| Silicos-it solubility (mg/ml) | 0.0178 |
| Silicos-it solubility (mol/l) | 0.0000643 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.574 |
| Logd | 4.306 |
| Logp | 4.017 |
| F (20%) | 0.604 |
| F (30%) | 0.986 |
| Mdck | 4.46E-05 |
| Ppb | 0.9721 |
| Vdss | 0.813 |
| Fu | 0.0269 |
| Cyp1a2-inh | 0.637 |
| Cyp1a2-sub | 0.668 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.779 |
| Cl | 6.622 |
| T12 | 0.912 |
| H-ht | 0.279 |
| Dili | 0.011 |
| Roa | 0.316 |
| Fdamdd | 0.731 |
| Skinsen | 0.972 |
| Ec | 0.017 |
| Ei | 0.332 |
| Respiratory | 0.906 |
| Bcf | 1.101 |
| Igc50 | 4.275 |
| Lc50 | 4.502 |
| Lc50dm | 4.656 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.02 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.071 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.718 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.92 |
| Sr-mmp | 0.029 |
| Sr-p53 | 0.958 |
| Vol | 329.125 |
| Dense | 0.842 |
| Flex | 3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.328 |
| Synth | 2.759 |
| Fsp3 | 0.611 |
| Mce-18 | 0 |
| Natural product-likeness | 1.203 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |